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6 similar compounds to monomer 50401337

Compile data set for download or QSAR
Wt: 375.8
BDBM50401332
Wt: 413.9
BDBM50401333
Purchase
Wt: 385.8
BDBM50401334
Wt: 371.8
BDBM50401335
Wt: 341.7
BDBM50401336
Wt: 317.7
BDBM50401338

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 50401332,50401333,50401334,50401335,50401336,50401338   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401333
PNG
(CHEMBL1230584)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)
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0.200n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity at recombinant Hsp90alpha incubated for 16 hrs by fluorescence polarization competition assay


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM50401333
PNG
(CHEMBL1230584)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)
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61n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity at Grp94 incubated for 16 hrs by fluorescence polarization competition assay


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50401333
PNG
(CHEMBL1230584)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)
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255n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity at TRAP1 incubated for 16 hrs by fluorescence polarization competition assay


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401335
PNG
(CHEMBL2205798)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCO)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C18H18ClN5O2/c1-10-7-21-13(11(2)15(10)26-3)9-24-8-12(5-4-6-25)14-16(19)22-18(20)23-17(14)24/h7-8,25H,6,9H2,1-3H3,(H2,20,22,23)
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n/an/an/an/a 15n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401336
PNG
(CHEMBL2205245)
Show SMILES COc1c(C)cnc(Cn2cc(C#C)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C17H16ClN5O/c1-5-11-7-23(16-13(11)15(18)21-17(19)22-16)8-12-10(3)14(24-4)9(2)6-20-12/h1,6-7H,8H2,2-4H3,(H2,19,21,22)
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n/an/an/an/a 26n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401338
PNG
(CHEMBL2205243)
Show SMILES COc1c(C)cnc(Cn2ccc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C15H16ClN5O/c1-8-6-18-11(9(2)12(8)22-3)7-21-5-4-10-13(16)19-15(17)20-14(10)21/h4-6H,7H2,1-3H3,(H2,17,19,20)
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n/an/an/an/a 98n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401333
PNG
(CHEMBL1230584)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)
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n/an/a 1.10n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401334
PNG
(CHEMBL2205799)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCCO)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C19H20ClN5O2/c1-11-8-22-14(12(2)16(11)27-3)10-25-9-13(6-4-5-7-26)15-17(20)23-19(21)24-18(15)25/h8-9,26H,5,7,10H2,1-3H3,(H2,21,23,24)
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n/an/a 2n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401335
PNG
(CHEMBL2205798)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCO)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C18H18ClN5O2/c1-10-7-21-13(11(2)15(10)26-3)9-24-8-12(5-4-6-25)14-16(19)22-18(20)23-17(14)24/h7-8,25H,6,9H2,1-3H3,(H2,20,22,23)
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n/an/a 0.700n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401336
PNG
(CHEMBL2205245)
Show SMILES COc1c(C)cnc(Cn2cc(C#C)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C17H16ClN5O/c1-5-11-7-23(16-13(11)15(18)21-17(19)22-16)8-12-10(3)14(24-4)9(2)6-20-12/h1,6-7H,8H2,2-4H3,(H2,19,21,22)
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n/an/a 1n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401334
PNG
(CHEMBL2205799)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCCO)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C19H20ClN5O2/c1-11-8-22-14(12(2)16(11)27-3)10-25-9-13(6-4-5-7-26)15-17(20)23-19(21)24-18(15)25/h8-9,26H,5,7,10H2,1-3H3,(H2,21,23,24)
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n/an/an/an/a 9n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401333
PNG
(CHEMBL1230584)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)
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n/an/an/an/a 14n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401332
PNG
(CHEMBL2205800)
Show SMILES COc1c(C)cnc(Cn2cc(CCCO)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C18H22ClN5O2/c1-10-7-21-13(11(2)15(10)26-3)9-24-8-12(5-4-6-25)14-16(19)22-18(20)23-17(14)24/h7-8,25H,4-6,9H2,1-3H3,(H2,20,22,23)
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n/an/an/an/a 32n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401332
PNG
(CHEMBL2205800)
Show SMILES COc1c(C)cnc(Cn2cc(CCCO)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C18H22ClN5O2/c1-10-7-21-13(11(2)15(10)26-3)9-24-8-12(5-4-6-25)14-16(19)22-18(20)23-17(14)24/h7-8,25H,4-6,9H2,1-3H3,(H2,20,22,23)
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n/an/a 3.90n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair